tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C12H20F3NO4 — CID 166517158

IUPACtert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCO)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4/c1-10(2,3)20-9(18)16-5-4-11(8-16,12(13,14)15)19-7-6-17/h17H,4-8H2,1-3H3
InChIKeyOGPMOAXVFCTZIP-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 166517158) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID166517158
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCO)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO4/c1-10(2,3)20-9(18)16-5-4-11(8-16,12(13,14)15)19-7-6-17/h17H,4-8H2,1-3H3
InChIKeyOGPMOAXVFCTZIP-UHFFFAOYSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 102551480
tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166516988
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 166517158) is tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCO)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is OGPMOAXVFCTZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-10(2,3)20-9(18)16-5-4-11(8-16,12(13,14)15)19-7-6-17/h17H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166517158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).